(5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

C24H16Br2N2O4 — CID 126194430

About (5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

(5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126194430) has the molecular formula C24H16Br2N2O4 and a molecular weight of 556.21 g/mol. Its IUPAC name is (5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 126194430
• Molecular Formula: C24H16Br2N2O4
• Molecular Weight: 556.21 g/mol
• Exact Mass: 553.95
• IUPAC Name: (5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(Br)cc2Br)cc1
• InChI: InChI=1S/C24H16Br2N2O4/c25-17-9-8-16(21(26)13-17)14-32-19-10-6-15(7-11-19)12-20-22(29)27-24(31)28(23(20)30)18-4-2-1-3-5-18/h1-13H,14H2,(H,27,29,31)/b20-12+
• InChIKey: XHBVPZMPVXPYOZ-UDWIEESQSA-N
• XLogP: 5.46
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.21
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 126194430) is (5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(Br)cc2Br)cc1.

What is the InChIKey of (5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is XHBVPZMPVXPYOZ-UDWIEESQSA-N. The full InChI is InChI=1S/C24H16Br2N2O4/c25-17-9-8-16(21(26)13-17)14-32-19-10-6-15(7-11-19)12-20-22(29)27-24(31)28(23(20)30)18-4-2-1-3-5-18/h1-13H,14H2,(H,27,29,31)/b20-12+.

What are the key properties of (5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?

(5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 556.21 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126194430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).